Molecule card · MolClass #33478
14743783
14743783: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14743783Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33478
- InChIKey
- ZITXTFISKZJYLT-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)C=1C(=O)CC(C)(C)CC=1N2CCCC2
- Standard InChI
- InChI=1S/C15H23NO2/c1-4-12(17)14-11(16-7-5-6-8-16)9-15(2,3)10-13(14)18/h4-10H2,1-3H3
- Stored Murcko scaffold
- C=1[CH]CCCC1N2CCCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 7976903#29547
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.584
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 14743783